ApplyLeesEdwardsBoundaryCond.c

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/*
 * This file is part of Lamina.
 *
 * Lamina is free software: you can redistribute it and/or modify
 * it under the terms of the GNU General Public License as published by
 * the Free Software Foundation, either version 3 of the License, or
 * (at your option) any later version.
 *
 * Lamina is distributed in the hope that it will be useful,
 * but WITHOUT ANY WARRANTY; without even the implied warranty of
 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
 * GNU General Public License for more details.
 *
 * You should have received a copy of the GNU General Public License
 * along with Lamina. If not, see <https://www.gnu.org/licenses/>.
 
 Copyright (C) 2025 Harish Charan, University of Durham, UK
 
 */
 
#include <stdio.h>
#include <math.h>
#include "global.h"
 
void ApplyLeesEdwardsBoundaryCond() {
 int n;
 for (n = 1; n <= nAtom; n++) {
//PBC along x-direction
 if(rx[n] >= regionH[1])
   rx[n] -= region[1];
 else if(rx[n] < -regionH[1])
   rx[n] += region[1];
   
//LEBC along y-direction
  if(ry[n] >= regionH[2]){
   rx[n] -= shearDisplacement;
   if(rx[n] < -regionH[1]) rx[n] += region[1];
   //vx[n] -= shearVelocity; 
   ry[n] -= region[2];
  }else if(ry[n] < -regionH[2]){
   rx[n] += shearDisplacement;
   if(rx[n] >= regionH[1]) rx[n] -= region[1];
   //vx[n] += shearVelocity; 
   ry[n] += region[2];
  }
 } 
}